methyl 2-(4-bromophenyl)-2-hydroxyacetate

C9H9BrO3 — CID 14571696

IUPACmethyl 2-(4-bromophenyl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1ccc(Br)cc1
InChIInChI=1S/C9H9BrO3/c1-13-9(12)8(11)6-2-4-7(10)5-3-6/h2-5,8,11H,1H3
InChIKeyRRQIRYOPPDMWPF-UHFFFAOYSA-N
MW245.07 g/mol
LogP1.66
Rot. Bonds2

About methyl 2-(4-bromophenyl)-2-hydroxyacetate

methyl 2-(4-bromophenyl)-2-hydroxyacetate (PubChem CID 14571696) has the molecular formula C9H9BrO3 and a molecular weight of 245.07 g/mol. Its IUPAC name is methyl 2-(4-bromophenyl)-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-(4-bromophenyl)-2-hydroxyacetate
PubChem CID14571696
Molecular FormulaC9H9BrO3
Molecular Weight245.07 g/mol
Exact Mass243.97
IUPAC Namemethyl 2-(4-bromophenyl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1ccc(Br)cc1
InChIInChI=1S/C9H9BrO3/c1-13-9(12)8(11)6-2-4-7(10)5-3-6/h2-5,8,11H,1H3
InChIKeyRRQIRYOPPDMWPF-UHFFFAOYSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.07
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromophenyl)-2-hydroxyacetate?
The IUPAC name of methyl 2-(4-bromophenyl)-2-hydroxyacetate (CID 14571696) is methyl 2-(4-bromophenyl)-2-hydroxyacetate.
What is the SMILES notation for methyl 2-(4-bromophenyl)-2-hydroxyacetate?
The canonical SMILES for methyl 2-(4-bromophenyl)-2-hydroxyacetate is COC(=O)C(O)c1ccc(Br)cc1.
What is the InChIKey of methyl 2-(4-bromophenyl)-2-hydroxyacetate?
The InChIKey is RRQIRYOPPDMWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3/c1-13-9(12)8(11)6-2-4-7(10)5-3-6/h2-5,8,11H,1H3.
What are the key properties of methyl 2-(4-bromophenyl)-2-hydroxyacetate?
methyl 2-(4-bromophenyl)-2-hydroxyacetate has a molecular weight of 245.07 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromophenyl)-2-hydroxyacetate is sourced from PubChem (CID 14571696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).